N-[(2R)-2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide

C28H29FN2O4 — CID 93121374

About N-[(2R)-2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide

N-[(2R)-2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide (PubChem CID 93121374) has the molecular formula C28H29FN2O4 and a molecular weight of 476.55 g/mol. Its IUPAC name is N-[(2R)-2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(2R)-2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide
• PubChem CID: 93121374
• Molecular Formula: C28H29FN2O4
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.21
• IUPAC Name: N-[(2R)-2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide
• SMILES: CC[C@H]1Oc2ccc(NC(=O)Cc3ccc(F)cc3)cc2CN(CCc2ccccc2OC)C1=O
• InChI: InChI=1S/C28H29FN2O4/c1-3-24-28(33)31(15-14-20-6-4-5-7-25(20)34-2)18-21-17-23(12-13-26(21)35-24)30-27(32)16-19-8-10-22(29)11-9-19/h4-13,17,24H,3,14-16,18H2,1-2H3,(H,30,32)/t24-/m1/s1
• InChIKey: PCEOUZKGVMWPEU-XMMPIXPASA-N
• XLogP: 4.76
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-[(2R)-2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide (CID 93121374) is N-[(2R)-2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for N-[(2R)-2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for N-[(2R)-2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide is CC[C@H]1Oc2ccc(NC(=O)Cc3ccc(F)cc3)cc2CN(CCc2ccccc2OC)C1=O.

What is the InChIKey of N-[(2R)-2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide?

The InChIKey is PCEOUZKGVMWPEU-XMMPIXPASA-N. The full InChI is InChI=1S/C28H29FN2O4/c1-3-24-28(33)31(15-14-20-6-4-5-7-25(20)34-2)18-21-17-23(12-13-26(21)35-24)30-27(32)16-19-8-10-22(29)11-9-19/h4-13,17,24H,3,14-16,18H2,1-2H3,(H,30,32)/t24-/m1/s1.

What are the key properties of N-[(2R)-2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide?

N-[(2R)-2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide has a molecular weight of 476.55 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-ethyl-4-[2-(2-methoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 93121374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).